data_AVS_bmrb_pdb_report_11116 save_AVS_chem_shift_analysis _AVS_report.Sf_category AVS_report _AVS_report.Sf_framecode AVS_chem_shift_analysis _AVS_report.Entry_ID 11116 _AVS_report.ID 1 _AVS_report.Software_ID 1 _AVS_report.Software_label $AVS loop_ _AVS_analysis.Assembly_ID _AVS_analysis.Entity_assembly_ID _AVS_analysis.Entity_ID _AVS_analysis.Comp_index_ID _AVS_analysis.Comp_ID _AVS_analysis.Comp_overall_assignment_score _AVS_analysis.Comp_typing_score _AVS_analysis.Comp_SRO_score _AVS_analysis.Comp_1H_shifts_analysis_status _AVS_analysis.Comp_13C_shifts_analysis_status _AVS_analysis.Comp_15N_shifts_analysis_status _AVS_analysis.SRO_rule_break _AVS_analysis.SRO_rule_break_probability _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 34 ALA Anomalous Consistent Consistent Anomalous Consistent Consistent . . 11116 1 1 1 1 39 HIS Anomalous Consistent Consistent Consistent Anomalous Consistent . . 11116 1 stop_ loop_ _AVS_analysis.Assembly_ID _AVS_analysis.Entity_assembly_ID _AVS_analysis.Entity_ID _AVS_analysis.Comp_index_ID _AVS_analysis.Comp_ID _AVS_analysis.Atom_ID _AVS_analysis.Observed_chem_shift _AVS_analysis.Observed_chem_shift_typing _AVS_analysis.Stat_chem_shift_expected _AVS_analysis.Stat_chem_shift_std _AVS_analysis.Stat_chem_shift_chi_sqr _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 34 ALA C 176.834 . 177.8 2.18 6.5768e-01 11116 1 1 1 1 34 ALA CA 47.824 . 53.16 2.06 9.5895e-03 11116 1 1 1 1 34 ALA CB 19.392 . 18.9 1.85 7.9028e-01 11116 1 1 1 1 34 ALA H 7.274 . 8.2 0.6 1.2275e-01 11116 1 1 1 1 34 ALA HA 4.308 . 4.26 0.42 9.0901e-01 11116 1 1 1 1 34 ALA HB1 -0.790 A 1.38 0.25 3.9577e-18 11116 1 1 1 1 34 ALA HB2 -0.790 A 1.38 0.25 3.9577e-18 11116 1 1 1 1 34 ALA HB3 -0.790 A 1.38 0.25 3.9577e-18 11116 1 1 1 1 34 ALA N 119.905 . 123.23 3.7 3.6884e-01 11116 1 1 1 1 39 HIS C 180.872 A 175.19 2.14 7.9275e-03 11116 1 1 1 1 39 HIS CA 59.403 . 56.37 2.4 2.0632e-01 11116 1 1 1 1 39 HIS CB 31.061 . 29.95 2.15 6.0533e-01 11116 1 1 1 1 39 HIS CD2 119.691 . 119.84 3.3 9.6399e-01 11116 1 1 1 1 39 HIS CE1 139.358 . 136.05 3.58 3.5547e-01 11116 1 1 1 1 39 HIS H 9.407 . 8.25 0.74 1.1793e-01 11116 1 1 1 1 39 HIS HA 4.674 . 4.62 0.51 9.1568e-01 11116 1 1 1 1 39 HIS HB2 3.443 . 3.12 0.43 4.5255e-01 11116 1 1 1 1 39 HIS HB3 3.031 . 3.11 0.45 8.6064e-01 11116 1 1 1 1 39 HIS HD2 7.311 . 7.08 0.5 6.4408e-01 11116 1 1 1 1 39 HIS HE1 7.823 . 8.08 0.57 6.5208e-01 11116 1 1 1 1 39 HIS N 126.781 . 119.44 4.52 1.0435e-01 11116 1 stop_ loop_ _AVS_analysis.Assembly_ID _AVS_analysis.Entity_assembly_ID _AVS_analysis.Entity_ID _AVS_analysis.Comp_index_ID _AVS_analysis.Comp_ID _AVS_analysis.PRTL_comp_type _AVS_analysis.PRTL_probability_score _AVS_analysis.Entry_ID _AVS_analysis.AVS_report_ID 1 1 1 34 ALA GLY 0.67 11116 1 1 1 1 34 ALA ALA 0.28 11116 1 1 1 1 34 ALA CYS 0.01 11116 1 1 1 1 34 ALA MET 0.01 11116 1 1 1 1 39 HIS TRP 0.38 11116 1 1 1 1 39 HIS CYS 0.34 11116 1 1 1 1 39 HIS HIS 0.27 11116 1 stop_ save_ save_AVS _Software.Sf_category software _Software.Sf_framecode AVS _Software.Entry_ID 11116 _Software.ID 1 _Software.Name "AutoPeak - validate_assignments" _Software.Version 1.4 _Software.Details ; Original version modified by BMRB to export results in a BMRB STAR format. Changed status "Misassigned" to "Anomalous" ; loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID "Hunter Moseley" ; Center for Advanced Biotechnology and Medicine Rutgers University 679 Hoes Lane, Piscataway NJ 08854-5638 ; hunter@cabm.rutgers.edu 11116 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID "validate protein chemical shift assignments" 11116 1 stop_ loop_ _Software_citation.Citation_ID _Software_citation.Citation_label _Software_citation.Entry_ID _Software_citation.Software_ID 2 $AVS_citation 11116 1 stop_ save_ save_AVS_citation _Citation.Sf_category citation _Citation.Sf_framecode AVS_citation _Citation.Entry_ID 11116 _Citation.ID 2 _Citation.Class citation _Citation.PubMed_ID 14872126 _Citation.Full_citation ; Moseley HN, Sahota G, Montelione GT., Assignment validation software suite for the evaluation and presentation of protein resonance assignment data. J Biomol NMR. 28, 341-55 (2004) ; _Citation.Status published _Citation.Type journal save_